methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C26H23N3O3S — CID 71752859

About methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 71752859) has the molecular formula C26H23N3O3S and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 71752859
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.16
• IUPAC Name: methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: [2H]C([2H])([2H])O/N=C(\C(=O)OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C26H23N3O3S/c1-31-24(30)23(29-32-2)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3,(H,27,28)/b29-23-/i2D3
• InChIKey: NVIWFRIOSCYADR-RBKBETQPSA-N
• XLogP: 5.07
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 71752859) is methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is [2H]C([2H])([2H])O/N=C(\C(=O)OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is NVIWFRIOSCYADR-RBKBETQPSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-31-24(30)23(29-32-2)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3,(H,27,28)/b29-23-/i2D3.

What are the key properties of methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 460.57 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 71752859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).